4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol

C16H23NOS — CID 104968455

IUPAC4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol
SMILESC[C@@H]1CCC[C@H](C)N1Cc1ccc(C#CCCO)s1
InChIInChI=1S/C16H23NOS/c1-13-6-5-7-14(2)17(13)12-16-10-9-15(19-16)8-3-4-11-18/h9-10,13-14,18H,4-7,11-12H2,1-2H3/t13-,14+
InChIKeyIPNGLULIKQSQJH-OKILXGFUSA-N
MW277.43 g/mol
LogP3.24
Rot. Bonds3

About 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol

4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol (PubChem CID 104968455) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol
PubChem CID104968455
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol
SMILESC[C@@H]1CCC[C@H](C)N1Cc1ccc(C#CCCO)s1
InChIInChI=1S/C16H23NOS/c1-13-6-5-7-14(2)17(13)12-16-10-9-15(19-16)8-3-4-11-18/h9-10,13-14,18H,4-7,11-12H2,1-2H3/t13-,14+
InChIKeyIPNGLULIKQSQJH-OKILXGFUSA-N
XLogP3.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol (CID 104968455) is 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol is C[C@@H]1CCC[C@H](C)N1Cc1ccc(C#CCCO)s1.
What is the InChIKey of 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol?
The InChIKey is IPNGLULIKQSQJH-OKILXGFUSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13-6-5-7-14(2)17(13)12-16-10-9-15(19-16)8-3-4-11-18/h9-10,13-14,18H,4-7,11-12H2,1-2H3/t13-,14+.
What are the key properties of 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol?
4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol has a molecular weight of 277.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]thiophen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 104968455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).